7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C32H38N6O4 — CID 134335763

IUPAC7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3=O)CC1
InChIInChI=1S/C32H38N6O4/c1-2-28(40)36-16-18-37(19-17-36)30-26-11-15-38(27-22-24(39)21-23-9-4-5-10-25(23)27)31(41)29(26)33-32(34-30)42-20-8-14-35-12-6-3-7-13-35/h2,4-5,9-10,21-22,39H,1,3,6-8,11-20H2
InChIKeyWAHOBWQYCZAQKR-UHFFFAOYSA-N
MW570.69 g/mol
LogP3.63
Rot. Bonds8

About 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 134335763) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
PubChem CID134335763
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3=O)CC1
InChIInChI=1S/C32H38N6O4/c1-2-28(40)36-16-18-37(19-17-36)30-26-11-15-38(27-22-24(39)21-23-9-4-5-10-25(23)27)31(41)29(26)33-32(34-30)42-20-8-14-35-12-6-3-7-13-35/h2,4-5,9-10,21-22,39H,1,3,6-8,11-20H2
InChIKeyWAHOBWQYCZAQKR-UHFFFAOYSA-N
XLogP3.63
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 134335763) is 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2nc(OCCCN3CCCCC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3=O)CC1.
What is the InChIKey of 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The InChIKey is WAHOBWQYCZAQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-2-28(40)36-16-18-37(19-17-36)30-26-11-15-38(27-22-24(39)21-23-9-4-5-10-25(23)27)31(41)29(26)33-32(34-30)42-20-8-14-35-12-6-3-7-13-35/h2,4-5,9-10,21-22,39H,1,3,6-8,11-20H2.
What are the key properties of 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 570.69 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxynaphthalen-1-yl)-2-(3-piperidin-1-ylpropoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 134335763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).